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Cu4N2F5

Alexandria ALEX

Alex-ID: agm005682730 · 空间群: C2/m (#12)

基础信息

化学式
Cu4N2F5
Alex-ID
agm005682730
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
160.75
ų
晶胞参数 a
2.4742
Å
晶胞参数 b
6.2839
Å
晶胞参数 c
10.4788
Å
α 角
96.42
°
β 角
96.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu4N2F5
Cu
4.00 · 36.4%
N
2.00 · 18.2%
F
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3656
eV/atom
形成能
-0.9054
eV/atom
校正后总能量
-49.6071
eV
原始总能量
-49.6071
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
6.2383
总磁矩
0.3833
μB

其他信息

原型 ID

A2B4C5_983_spg12

分解产物

Cu(NF)2 Cu7F12 Cu

计算时间

2023-06-22 09:30:33.756360

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682730).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005682730
data_agm005682730
_cell_length_a     2.47423
_cell_length_b     6.28388
_cell_length_c     10.47878
_cell_angle_alpha  96.41678
_cell_angle_beta   96.78223
_cell_angle_gamma  89.99995
_cell_volume       160.75378
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.64506 0.55720 0.29012 1.00000
  Cu2 Cu 0.99826 0.27167 0.99651 1.00000
  Cu3 Cu 0.35493 0.44280 0.70988 1.00000
  Cu4 Cu 0.00174 0.72833 0.00349 1.00000
  N1 N 0.73306 0.51869 0.46610 1.00000
  N2 N 0.26694 0.48131 0.53390 1.00000
  F1 F 0.08786 0.33215 0.17571 1.00000
  F2 F 0.91214 0.66785 0.82429 1.00000
  F3 F 0.09243 0.74614 0.18487 1.00000
  F4 F 0.50000 0.00000 0.00000 1.00000
  F5 F 0.90757 0.25386 0.81513 1.00000
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